3-ethynyl-4-phenoxycinnoline

C16H10N2O — CID 12678063

IUPAC3-ethynyl-4-phenoxycinnoline
SMILESC#Cc1nnc2ccccc2c1Oc1ccccc1
InChIInChI=1S/C16H10N2O/c1-2-14-16(19-12-8-4-3-5-9-12)13-10-6-7-11-15(13)18-17-14/h1,3-11H
InChIKeyQYEKWGDKYROAGX-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.40
Rot. Bonds2

About 3-ethynyl-4-phenoxycinnoline

3-ethynyl-4-phenoxycinnoline (PubChem CID 12678063) has the molecular formula C16H10N2O and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-ethynyl-4-phenoxycinnoline.

Molecular Properties

Compound Name3-ethynyl-4-phenoxycinnoline
PubChem CID12678063
Molecular FormulaC16H10N2O
Molecular Weight246.27 g/mol
Exact Mass246.08
IUPAC Name3-ethynyl-4-phenoxycinnoline
SMILESC#Cc1nnc2ccccc2c1Oc1ccccc1
InChIInChI=1S/C16H10N2O/c1-2-14-16(19-12-8-4-3-5-9-12)13-10-6-7-11-15(13)18-17-14/h1,3-11H
InChIKeyQYEKWGDKYROAGX-UHFFFAOYSA-N
XLogP3.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-4-phenoxycinnoline?
The IUPAC name of 3-ethynyl-4-phenoxycinnoline (CID 12678063) is 3-ethynyl-4-phenoxycinnoline.
What is the SMILES notation for 3-ethynyl-4-phenoxycinnoline?
The canonical SMILES for 3-ethynyl-4-phenoxycinnoline is C#Cc1nnc2ccccc2c1Oc1ccccc1.
What is the InChIKey of 3-ethynyl-4-phenoxycinnoline?
The InChIKey is QYEKWGDKYROAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O/c1-2-14-16(19-12-8-4-3-5-9-12)13-10-6-7-11-15(13)18-17-14/h1,3-11H.
What are the key properties of 3-ethynyl-4-phenoxycinnoline?
3-ethynyl-4-phenoxycinnoline has a molecular weight of 246.27 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-phenoxycinnoline is sourced from PubChem (CID 12678063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).